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["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi,

I'm not sure to understand perfectly your question. Yet I can tell you
that most pseudo potentials results in  equilibrium lattice parameters
slightly not exactly equal to experimental or full electron ones.
Usually the difference is small (less than 2%). Yet you are perfectly
right. This must be taken into account when setting up a calculation.
Because otherwise you'll get few MPa of pressure... If you want to do
calculations at any given pressure, you have to find it through a
relaxation.

regards

PMA

On 5/23/06, lichenliang1980@yahoo.com.cn <lichenliang1980@yahoo.com.cn> wrote:
> Hello,
> I want to know which of databases the crystal lattice parameters depend
> on in the input files of ABINIT. I apply ICSD database to look for
> crystal lattice parameters. But I find that these crystal lattice paramaters
> are different with those in the input files of ABINIT. I think that
> different crystal lattice paramaters can affect calculational results. So I
> want to know which of databases the crystal lattice parameters depend
> on in the input files of ABINIT.
> Thanks
> li


--
Pierre-Matthieu Anglade